Category: Projects

May 24 2026

Glass Transition Temperature Prediction in Lignin Polyurethanes Using Machine Learning on Small Experimental Dataset

Authors: Silviu Florin Acaru, Marc Comí, Panagiotis Falireas, Danny E. P. Vanpoucke, Richard Vendamme, and Katrien Bernaerts
Journal: Materials & Design 267, 116265 (2026)
doi: 10.1016/j.matdes.2026.116265
IF(2025): 7.9
export: bibtex
pdf: <Mat&Des_267>

 

Graphical abstract: A machine learning ensemble accurately predicts glass transition temperatures for lignin-based polyurethanes within 6.66°C, despite being trained on a dataset of only 136 formulations. The model efficiently combines seven key features to overcome this data limitation. This optimized workflow generated over 4 million novel lignin-polyurethane formulations, with an intuitive interface accelerating the adoption of sustainable polyurethanes.
Graphical Abstract: A machine learning ensemble accurately predicts glass transition temperatures for lignin-based polyurethanes within 6.66°C, despite being trained on a dataset of only 136 formulations. The model efficiently combines seven key features to overcome this data limitation. This optimized workflow generated over 4 million novel lignin-polyurethane formulations, with an intuitive interface accelerating the adoption of sustainable polyurethanes.

Abstract

Lignin-based polyurethanes (PUs) offer a compelling route towards sustainable material development, yet the challenge of designing chemical formulations with targeted properties, such as glass transition temperature (Tg), remains unresolved. In this work, we present a systematic approach, to explore key structural parameters—such as lignin content, polyol chain length, isocyanate functionality, and mixing ratios—across 136 unique formulations, creating a diverse dataset of ligninbased PUs. By harnessing this small dataset, we develop a machine learning (ML) ensemble model capable of accurately predicting Tg, with a mean absolute error of just 6.66°C on the validation set, surpassing the performance of conventional regression methods. Additionally, we enhance model interpretability by integrating advanced mapping techniques and employ an adaptive grid search algorithm to explore extrapolative scenarios. Our workflow, paired with a user-friendly interface, enables rapid discovery and optimization of formulations with desired properties. This study not only deepens the understanding of structure-property relationships in lignin-PUs but also provides a scalable ML-driven tool for designing sustainable materials with precision, highlighting the transformative potential of artificial intelligence in green chemistry and materials innovation.

Permanent link to this article: https://dannyvanpoucke.be/2026-paper_digiligninsylviu-en/

Mar 06 2026

SBDD XXX

It is a yearly habbit, the Hasselt diamond conference with the cryptic name SBDD. It stands for “Surface and Bulk Defects in Diamond”, though few remember as the accronym has been in common use for quite a while. This year, we celebrated the thirtied edition, or XXX using roman numerals. A celebratory edition which was filled with some special events, such as the XXX session (of course that was a fun group quize about the conference, what else did you think?), a caricaturist, a claw machine with SBDD goodies, a photobooth and a scientific poster/image competition. Indeed, the diamond community is a true scientific family when at SBDD.

SBDD XXX conference. Top left: Aylin Melan, Eleonora Thomas and Thijs van Wijk with the group poster. Top right: SBDD XXX poster prize winners. Bottom left: Caricature of Danny Vanpoucke on a beer coaster. Bottom right: Aylin with her award winning poster.

SBDD XXX conference. Top left: Aylin Melan, Eleonora Thomas and Thijs van Wijk with the group poster. Top right: SBDD XXX poster prize winners. Bottom left: Caricature of Danny Vanpoucke on a beer coaster. Bottom right: Aylin with her prize winning poster.

QuATOMs was present with no less than 3 posters, and this year there was also good company from other theoretical contributors. We presented posters focussing on group-IV defects in diamond as well as our ambitions for the future. There was a huge number of posters (>170), with a lot of interest in modeling of defects. Any conference with poster sessions, also has a posterprize competition. This year, I’m happy to share that Aylin Melan won a Brillian poster prize at SBDD for her theoretical poster on GeV color centers, because of her skills at explaining the topic clearly for a broad (experimental) audience, as well as having a very nice poster. Congratulations Aylin!

Permanent link to this article: https://dannyvanpoucke.be/sbdd-xxx/

Jan 03 2025

New QuATOMs group member: Minh-Thu Bui

Since the first of January 2025, the QuATOMs group has been strengthened with a new member: Minh-Thu Bui.

She is an expert in polymer chemistry, with a MSc in Polymers for advanced Technologies from the university of Grénoble. The coming four years she will be working on the QuantumLignin project. In this project, she’ll investigate the structure-property relations of lignin building blocks, with the aim of creating an additive model suitable for predicting the properties of mixed lignin samples. With her life motto: “Don’t wait for the perfect moment. Take the moment and make it perfect.” I’m sure we can expect great things to happen in the theoretical lignin field, the coming years.

Welcome to the QuATOMs team, we look forward to your enthusiasm and the intuition you bring to the team.

Permanent link to this article: https://dannyvanpoucke.be/new-quatoms-group-member-minh-thu-bui/

Sep 01 2024

New QuATOMs group member

During the last year, Esin Aylin Melan worked hard at her MSc Thesis within the QuATOMs group. Her research focus was centered on the impact of strain on the zero-phonon-line of the GeV color center in diamond. This work she presented, together with Thijs van Wijk, at the SBDD conference in Hasselt, and was presented as well at both the BPS and EMRS spring meeting of 2024. Before the summer she gave her (very good and enthusiastic) final presentation of the MSc thesis results, bringing her first real research project to good end. (Paper will follow later 🙂 )

Recently, she also received the great news that she was awarded a bilateral PhD Scholarship between UHasselt & UNamur. So from September first, she has started working on the modeling of color centers in diamond and oxides for the coming four years. Welcome to the QuATOMs team, and congratulations on the scholarship. We look forward to the enthusiasm and insights you’ll bring to the team.

Permanent link to this article: https://dannyvanpoucke.be/new-quatoms-group-member/

Jun 21 2024

DigiLignin: Consortium Meeting

Today we had our fourth consortium meeting for the DigiLignin project. Things are moving along nicely, with a clear experimental database almost done by VITO, the Machine Learning model taking shape at UMaastricht, and quantum mechanical modeling providing some first insights.

Permanent link to this article: https://dannyvanpoucke.be/digilignin-c4-en/